Compound Detail
CHEMBL358008
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL358008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXJNORCDTACECD-LKUBXECQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
2.22
ALogP
8
HBA
5
HBD
165.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.36
Ki 1 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.27 | 10.27 | 0.1 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.054 | nM | 10.27 | Inhibition constant against HIV-1 Protease (Remeasured value) | 12459011 |
| Human immunodeficiency virus type 1 protease | Kd | = | 4.42 | nM | 8.36 | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | 12459011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 4 |
Data from ChEMBL 36 via Core Engine